210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.538950 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.0393493690 ------------------ Nuclear repulsion energy = 0.9621403830 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.146 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.5883286237 | -0.7543209532 | 1.000000 | | 2 | -0.6270663058 | -0.6733278278 | 0.015552 | | 3 | -0.6318945581 | -0.6499025949 | 0.007903 | | 4 | -0.6328880821 | -0.6420261198 | 0.005379 | | 5 | -0.6331545310 | -0.6389483230 | 0.003233 | | 6 | -0.6332424462 | -0.6376066435 | 0.002017 | | 7 | -0.6332793697 | -0.6369822243 | 0.001346 | | 8 | -0.6332986985 | -0.6366812885 | 0.000997 | | 9 | -0.6333103135 | -0.6365336829 | 0.000769 | | 10 | -0.6333177653 | -0.6364606627 | 0.000617 | | 11 | -0.6333226754 | -0.6364243947 | 0.000499 | | 12 | -0.6333259438 | -0.6364063503 | 0.000406 | | 13 | -0.6333281276 | -0.6363973682 | 0.000331 | | 14 | -0.6333295886 | -0.6363928981 | 0.000270 | | 15 | -0.6333305666 | -0.6363906752 | 0.000221 | | 16 | -0.6333312213 | -0.6363895711 | 0.000180 | | 17 | -0.6333316597 | -0.6363890237 | 0.000148 | | 18 | -0.6333319531 | -0.6363887530 | 0.000121 | | 19 | -0.6333321496 | -0.6363886196 | 0.000099 | | 20 | -0.6333322812 | -0.6363885541 | 0.000081 | | 21 | -0.6333323693 | -0.6363885222 | 0.000066 | | 22 | -0.6333324283 | -0.6363885068 | 0.000054 | | 23 | -0.6333324677 | -0.6363884994 | 0.000044 | | 24 | -0.6333324942 | -0.6363884960 | 0.000036 | | 25 | -0.6333325119 | -0.6363884945 | 0.000030 | | 26 | -0.6333325237 | -0.6363884938 | 0.000024 | | 27 | -0.6333325317 | -0.6363884935 | 0.000020 | | 28 | -0.6333325370 | -0.6363884934 | 0.000016 | | 29 | -0.6333325405 | -0.6363884934 | 0.000013 | | 30 | -0.6333325429 | -0.6363884935 | 0.000011 | | 31 | -0.6333325445 | -0.6363884935 | 0.000009 | | 32 | -0.6333325456 | -0.6363884935 | 0.000007 | | 33 | -0.6333325463 | -0.6363884935 | 0.000006 | | 34 | -0.6333325468 | -0.6363884935 | 0.000005 | | 35 | -0.6333325471 | -0.6363884935 | 0.000004 | | 36 | -0.6333325473 | -0.6363884935 | 0.000003 | | 37 | -0.6333325474 | -0.6363884935 | 0.000003 | | 38 | -0.6333325475 | -0.6363884935 | 0.000002 | | 39 | -0.6333325476 | -0.6363884936 | 0.000002 | | 40 | -0.6333325477 | -0.6363884936 | 0.000001 | | 41 | -0.6333325477 | -0.6363884936 | 0.000001 | | 42 | -0.6333325477 | -0.6363884936 | 0.000001 | | 43 | -0.6333325477 | -0.6363884936 | 0.000001 | | 44 | -0.6333325477 | -0.6363884936 | 0.000001 | | 45 | -0.6333325477 | -0.6363884936 | 0.000001 | | 46 | -0.6333325477 | -0.6363884936 | 0.000000 | | 47 | -0.6333325477 | -0.6363884936 | 0.000000 | | 48 | -0.6333325477 | -0.6363884936 | 0.000000 | | 49 | -0.6333325477 | -0.6363884936 | 0.000000 | | 50 | -0.6333325477 | -0.6363884936 | 0.000000 | | 51 | -0.6333325477 | -0.6363884936 | 0.000000 | | 52 | -0.6333325477 | -0.6363884936 | 0.000000 | | 53 | -0.6333325477 | -0.6363884936 | 0.000000 | | 54 | -0.6333325477 | -0.6363884936 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9560795042 au One-electron a energy: -1.9560795042 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.2604984697 au Kinetic a energy: 1.2604984697 au Kinetic b energy: 0.0000000000 au Potential energy: -3.2165779739 au Potential a energy: -3.2165779739 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3606065735 au Two-electron aa energy: 0.3606065735 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9969950670 au Hartree aa energy: 0.9969950670 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6363884936 au Exchange a energy: -0.6363884936 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.5954729308 au Nuclear repulsion: 0.9621403830 au UHF energy: -0.6333325477 au ------------------------------------------------- UHF HOMO a energy: -4.515073 eV UHF LUMO a energy: 3.187800 eV UHF HOMOa-LUMOa gap: 7.702873 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -5.955029 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 0.000000 0.000020 0.000020 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 1.14136533 -0.40035541 -0.09717312 0.00000000 0.00000000 2 -0.02474729 -0.10087064 0.02902747 0.00000000 0.00000000 3 -0.37350941 0.46266344 -1.06376890 0.00000000 0.00000000 4 -0.31225707 -2.41654965 1.01182778 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.24770311 0.29321616 6 0.00000000 0.00000000 0.00000000 -0.29321616 0.24770311 7 0.01177740 0.02552174 0.03336878 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -0.87013026 -1.03000827 9 0.00000000 0.00000000 0.00000000 1.03000827 -0.87013026 10 0.01659372 -0.03830940 -0.14025490 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.48487167 0.57396214 12 0.00000000 0.00000000 0.00000000 -0.57396214 0.48487167 13 -0.01452407 0.14974076 0.02976776 0.00000000 0.00000000 14 -0.00019092 -0.00375885 0.01426804 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.00080521 -0.00095316 17 -0.00019092 -0.00375885 0.01426804 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00095316 -0.00080521 19 0.00587754 0.00339901 0.03245757 0.00000000 0.00000000 20 0.00738129 -0.04272981 0.14502097 0.00000000 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00927650 0.01098097 23 0.00738129 -0.04272981 0.14502097 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -0.01098097 0.00927650 25 0.00233955 -0.04085581 0.20107556 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 0.36080373 0.42709792 27 0.00000000 0.00000000 0.00000000 -0.19100400 0.16135633 28 -0.00002247 0.00491205 0.02523840 0.00000000 0.00000000 29 0.00000000 0.00000000 0.00000000 0.16135633 0.19100400 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.16291616 0.19285042 32 0.00000000 0.00000000 0.00000000 -0.42709792 0.36080373 33 -0.00002247 0.00491205 0.02523840 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 -0.19285042 0.16291616 35 0.00266309 0.01857163 0.09148421 0.00000000 0.00000000 36 1.14136591 0.40035623 -0.09717152 0.00000000 0.00000000 37 -0.02474713 0.10087068 0.02902828 0.00000000 0.00000000 38 -0.37350952 -0.46265990 -1.06377873 0.00000000 0.00000000 39 -0.31225753 2.41654507 1.01184569 0.00000000 0.00000000 40 0.00000000 0.00000000 0.00000000 0.24770319 0.29321625 41 0.00000000 0.00000000 0.00000000 -0.29321625 0.24770319 42 -0.01177738 0.02552186 -0.03336864 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 -0.87013048 -1.03000853 44 0.00000000 0.00000000 0.00000000 1.03000853 -0.87013048 45 -0.01659369 -0.03830994 0.14025478 0.00000000 0.00000000 46 0.00000000 0.00000000 0.00000000 0.48487229 0.57396288 47 0.00000000 0.00000000 0.00000000 -0.57396288 0.48487229 48 0.01452417 0.14974096 -0.02976625 0.00000000 0.00000000 49 -0.00019092 0.00375880 0.01426810 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00080520 0.00095315 52 -0.00019092 0.00375880 0.01426810 0.00000000 0.00000000 53 0.00000000 0.00000000 0.00000000 -0.00095315 0.00080520 54 0.00587753 -0.00339911 0.03245754 0.00000000 0.00000000 55 0.00738133 0.04272936 0.14502153 0.00000000 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 -0.00927657 -0.01098105 58 0.00738133 0.04272936 0.14502153 0.00000000 0.00000000 59 0.00000000 0.00000000 0.00000000 0.01098105 -0.00927657 60 0.00233956 0.04085515 0.20107609 0.00000000 0.00000000 61 0.00000000 0.00000000 0.00000000 0.36080384 0.42709805 62 0.00000000 0.00000000 0.00000000 -0.19100405 0.16135638 63 0.00002247 0.00491214 -0.02523842 0.00000000 0.00000000 64 0.00000000 0.00000000 0.00000000 0.16135638 0.19100405 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.16291621 0.19285049 67 0.00000000 0.00000000 0.00000000 -0.42709805 0.36080384 68 0.00002247 0.00491214 -0.02523842 0.00000000 0.00000000 69 0.00000000 0.00000000 0.00000000 -0.19285049 0.16291621 70 -0.00266308 0.01857196 -0.09148415 0.00000000 0.00000000 6 7 8 9 10 1 0.12440599 -0.36592351 0.00000000 0.00000000 1.62728172 2 -0.11005853 0.39533405 0.00000000 0.00000000 0.66951954 3 7.28762103 1.67529400 0.00000000 0.00000000 -3.74795087 4 -4.92788571 -0.57801370 0.00000000 0.00000000 0.28179562 5 0.00000000 0.00000000 0.03515262 0.43681268 0.00000000 6 0.00000000 0.00000000 0.43681268 -0.03515262 0.00000000 7 0.01210773 -0.32994030 0.00000000 0.00000000 0.00894257 8 0.00000000 0.00000000 -0.07473909 -0.92872124 0.00000000 9 0.00000000 0.00000000 -0.92872124 0.07473909 0.00000000 10 0.18458641 1.08445743 0.00000000 0.00000000 0.04706612 11 0.00000000 0.00000000 0.22784261 2.83121286 0.00000000 12 0.00000000 0.00000000 2.83121286 -0.22784261 0.00000000 13 0.93055436 -2.10222855 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0.00000000 0.00000000 -2.83121255 0.22784258 0.00000000 48 0.93055356 2.10224194 0.00000000 0.00000000 0.86034930 49 0.03312475 -0.02110478 0.00000000 0.00000000 0.03583465 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00360507 0.04479727 0.00000000 52 0.03312475 -0.02110478 0.00000000 0.00000000 0.03583465 53 0.00000000 0.00000000 0.04479727 -0.00360507 0.00000000 54 -0.01714154 -0.04889045 0.00000000 0.00000000 0.11609541 55 0.32496569 -0.05303331 0.00000000 0.00000000 0.65307538 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.04292698 0.53341830 0.00000000 58 0.32496569 -0.05303331 0.00000000 0.00000000 0.65307538 59 0.00000000 0.00000000 0.53341830 -0.04292698 0.00000000 60 0.24860293 -0.62396840 0.00000000 0.00000000 0.61640961 61 0.00000000 0.00000000 -0.04602195 -0.57187690 0.00000000 62 0.00000000 0.00000000 -0.25575112 0.02058164 0.00000000 63 -0.04517864 0.20536269 0.00000000 0.00000000 -0.00129736 64 0.00000000 0.00000000 -0.02058164 -0.25575112 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 -0.02793434 -0.34711708 0.00000000 67 0.00000000 0.00000000 -0.57187690 0.04602195 0.00000000 68 -0.04517864 0.20536269 0.00000000 0.00000000 -0.00129736 69 0.00000000 0.00000000 -0.34711708 0.02793434 0.00000000 70 -0.03622722 0.58915243 0.00000000 0.00000000 -0.10120202 11 12 13 14 15 1 -0.37375259 -1.60384709 0.00000000 0.00000000 0.00000000 2 13.58665290 -7.41851183 0.00000000 0.00000000 0.00000000 3 59.86643974 -10.51922639 0.00000000 0.00000000 0.00000000 4 -2.09117762 -2.21320731 0.00000000 0.00000000 0.00000000 5 0.00000000 0.00000000 0.02853180 -1.24322224 0.00000000 6 0.00000000 0.00000000 -1.24322224 -0.02853180 0.00000000 7 -0.11096439 0.10976534 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 -0.11019118 4.80138447 0.00000000 9 0.00000000 0.00000000 4.80138447 0.11019118 0.00000000 10 6.44322793 -2.22137308 0.00000000 0.00000000 0.00000000 11 0.00000000 0.00000000 0.02124947 -0.92590778 0.00000000 12 0.00000000 0.00000000 -0.92590778 -0.02124947 0.00000000 13 18.18357913 -5.79599911 0.00000000 0.00000000 0.00000000 14 -0.10926492 -0.04482663 0.00000000 0.00000000 -0.07337406 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004193 16 0.00000000 0.00000000 -0.00019179 0.00835677 0.00000000 17 -0.10926492 -0.04482663 0.00000000 0.00000000 0.07337406 18 0.00000000 0.00000000 0.00835677 0.00019179 0.00000000 19 0.24891984 -0.02658963 0.00000000 0.00000000 0.00000000 20 0.30063001 -1.24894063 0.00000000 0.00000000 0.50904514 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00029089 22 0.00000000 0.00000000 0.00013356 -0.00581966 0.00000000 23 0.30063001 -1.24894063 0.00000000 0.00000000 -0.50904514 24 0.00000000 0.00000000 -0.00581966 -0.00013356 0.00000000 25 2.96773323 -2.24755784 0.00000000 0.00000000 0.00000000 26 0.00000000 0.00000000 0.04309928 -1.87797442 0.00000000 27 0.00000000 0.00000000 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0.00000000 4.80138537 0.11019121 0.00000000 45 6.44322705 -2.22137147 0.00000000 0.00000000 0.00000000 46 0.00000000 0.00000000 0.02124950 -0.92590911 0.00000000 47 0.00000000 0.00000000 -0.92590911 -0.02124950 0.00000000 48 18.18357657 -5.79599917 0.00000000 0.00000000 0.00000000 49 0.10926492 0.04482661 0.00000000 0.00000000 -0.07337408 50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004193 51 0.00000000 0.00000000 0.00019179 -0.00835672 0.00000000 52 0.10926492 0.04482661 0.00000000 0.00000000 0.07337408 53 0.00000000 0.00000000 -0.00835672 -0.00019179 0.00000000 54 -0.24891989 0.02658958 0.00000000 0.00000000 0.00000000 55 -0.30063076 1.24894045 0.00000000 0.00000000 0.50904566 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00029089 57 0.00000000 0.00000000 -0.00013358 0.00582044 0.00000000 58 -0.30063076 1.24894045 0.00000000 0.00000000 -0.50904566 59 0.00000000 0.00000000 0.00582044 0.00013358 0.00000000 60 -2.96773280 2.24755755 0.00000000 0.00000000 0.00000000 61 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-23.63418932 1.12555615 3.88049948 26 -0.03304903 0.24290300 0.00000000 0.00000000 0.00000000 27 0.10862952 0.01477998 0.00000000 0.00000000 0.00000000 28 0.00000000 0.00000000 15.25770016 -0.19148506 -0.82553765 29 -0.01477998 0.10862952 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -0.27141522 1.99484116 0.00000000 0.00000000 0.00000000 32 0.24290300 0.03304903 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 15.25770016 -0.19148506 -0.82553765 34 1.99484116 0.27141522 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 31.70839944 -1.94281255 -0.46099219 36 0.00000000 0.00000000 7.74975354 59.92602162 -68.93918102 37 0.00000000 0.00000000 96.83831949 -25.36881397 22.93033444 38 0.00000000 0.00000000 2.36786622 -32.79204343 37.37351917 39 0.00000000 0.00000000 -0.33757012 -17.38268670 19.11733571 40 0.31568356 -2.32020360 0.00000000 0.00000000 0.00000000 41 -2.32020360 -0.31568356 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 21.60069360 0.28579346 1.87279349 43 0.46983637 -3.45319223 0.00000000 0.00000000 0.00000000 44 -3.45319223 -0.46983637 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -115.10344350 -0.77033066 4.82032372 46 0.14301844 -1.05115352 0.00000000 0.00000000 0.00000000 47 -1.05115352 -0.14301844 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -6.05177413 0.91479866 0.72871871 49 0.00000000 0.00000000 -0.47820708 3.47289644 -3.10634895 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.41756267 3.06899222 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.47820708 3.47289644 -3.10634895 53 3.06899222 0.41756267 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 1.82957352 2.18057567 -5.31246068 55 0.00000000 0.00000000 9.20764310 2.60181634 -3.02404959 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.29373049 2.15885344 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 9.20764310 2.60181634 -3.02404959 59 2.15885344 0.29373049 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 23.63418929 1.12555620 -3.88049950 61 0.03304903 -0.24290297 0.00000000 0.00000000 0.00000000 62 -0.10862951 -0.01477998 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 15.25770010 0.19148510 -0.82553767 64 0.01477998 -0.10862951 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.27141521 -1.99484109 0.00000000 0.00000000 0.00000000 67 -0.24290297 -0.03304903 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 15.25770010 0.19148510 -0.82553767 69 -1.99484109 -0.27141521 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 31.70839931 1.94281265 -0.46099229 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -1.06894049 2 -0.16592587 3 0.11714951 4 0.34639686 5 0.34639686 6 0.38429700 7 0.66406292 8 0.69050951 9 0.69050951 10 0.86549396 11 1.00636267 12 1.30013463 13 1.50753969 14 1.50753969 15 1.79232872 16 1.79232872 17 1.99227901 18 2.08428786 19 2.08428786 20 2.42238911 21 2.42238911 22 2.47116008 23 2.47116008 24 2.63312958 25 2.65120324 26 3.04772838 27 3.46307984 28 3.51184501 29 3.51184501 30 3.94340663 31 3.94340663 32 4.66725954 33 5.26568918 34 5.26568918 35 5.29393108 36 5.47763840 37 5.47763840 38 6.47954868 39 6.47954868 40 6.81024917 41 6.81024917 42 6.84413128 43 6.84413128 44 6.88900853 45 7.07432247 46 7.20350195 47 7.20350195 48 7.22568377 49 7.22568377 50 7.61689215 51 7.61689215 52 8.54746118 53 8.71450592 54 8.71450592 55 9.00906373 56 9.28125323 57 9.78298920 58 9.78298920 59 10.03719245 60 10.03719245 61 10.51550809 62 10.51550809 63 10.74530778 64 13.40763652 65 13.42733789 66 14.44631411 67 14.44631411 68 17.81838062 69 26.94505278 70 32.60916071 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.21884328 2 0.16862092 3 0.19441290 4 0.41195324 5 0.41195324 6 0.53101062 7 0.74725326 8 0.74725326 9 0.76252913 10 0.93875249 11 1.04140600 12 1.41536782 13 1.59112550 14 1.59112550 15 1.83324237 16 1.83324237 17 2.07453893 18 2.13569953 19 2.13569953 20 2.45283976 21 2.45283976 22 2.51508073 23 2.51508073 24 2.68503441 25 2.70812834 26 3.13861425 27 3.50402894 28 3.54831769 29 3.54831769 30 4.00839290 31 4.00839290 32 4.72893410 33 5.30445518 34 5.30445518 35 5.33673745 36 5.51105433 37 5.51105433 38 6.52502761 39 6.52502761 40 6.83583312 41 6.83583312 42 6.87456480 43 6.87456480 44 6.94142860 45 7.12157961 46 7.23338852 47 7.23338852 48 7.26418920 49 7.26418920 50 7.66233570 51 7.66233570 52 8.61721885 53 8.77494630 54 8.77494630 55 9.04608637 56 9.32905601 57 9.82630994 58 9.82630994 59 10.08062496 60 10.08062496 61 10.55316827 62 10.55316827 63 10.79016063 64 13.45498056 65 13.47142944 66 14.48497296 67 14.48497296 68 17.84645437 69 26.97579755 70 32.63943900 Total CPU time for UHF = 4.387 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.009 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.317137 | 8.629728 | | 2 | 0.530151 | 14.426156 | | 3 | 0.530151 | 14.426156 | | 4 | 0.605567 | 16.478315 | | 5 | 0.895624 | 24.371159 | | 6 | 0.899516 | 24.477080 | | 7 | 0.899516 | 24.477080 | | 8 | 1.040361 | 28.309671 | | 9 | 1.193905 | 32.487822 | | 10 | 1.211044 | 32.954199 | | 11 | 1.461603 | 39.772250 | | 12 | 1.461603 | 39.772250 | | 13 | 1.499440 | 40.801842 | | 14 | 1.504455 | 40.938305 | | 15 | 1.682067 | 45.771387 | | 16 | 1.682067 | 45.771387 | | 17 | 1.755370 | 47.766057 | | 18 | 1.769170 | 48.141558 | | 19 | 1.769170 | 48.141558 | | 20 | 1.965988 | 53.497247 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -29.087352 -5.955029| -2.726150 -2.342476| 0.061867 0.934587| -29.256012 -8.144276| | 2| -4.515073 4.588409| -0.304802 -0.451278| 0.972097 0.911355| -4.811370 4.177134| | 3| 3.187800 5.290244| -0.142831 -0.781053| 0.987482 0.944496| 3.046758 4.552543| | 4| 9.425939 11.209819| -0.749809 -1.044771| 0.970033 0.949417| 8.698599 10.217895| | 5| 9.425939 11.209819| -0.749809 -1.044771| 0.970033 0.949417| 8.698599 10.217895| | 6| 10.457254 14.449535| -0.596449 -1.583143| 0.882328 0.726171| 9.930990 13.299902| | 7| 18.070073 20.333797| -0.861866 0.777643| 0.796346 0.254793| 17.383729 20.531935| | 8| 18.789721 20.333797| 0.554926 0.777643| 0.418353 0.254793| 19.021876 20.531935| | 9| 18.789721 20.749475| 0.554926 -1.381773| 0.418353 0.808301| 19.021876 19.632586| | 10| 23.551290 25.544757| -0.641607 -1.573952| 0.917116 0.638875| 22.962863 24.539197| | 11| 27.384523 28.338101| 0.437958 -1.153897| 0.377650 0.639099| 27.549918 27.600646| | 12| 35.378465 38.514120| -1.198811 -1.381249| 0.869460 0.741068| 34.336147 37.490521| | 13| 41.022245 43.296730| -1.862100 -2.240937| 0.622359 0.446979| 39.863350 42.295079| | 14| 41.022245 43.296730| -1.862100 -2.240937| 0.622359 0.446979| 39.863350 42.295079| | 15| 48.771749 49.885066| -7.883525 -3.771206| 0.062111 0.294118| 48.282091 48.775887| | 16| 48.771749 49.885066| -7.883525 -3.771206| 0.062111 0.294118| 48.282091 48.775887| | 17| 54.212673 56.451080| -1.045665 -0.779428| 0.767512 0.525902| 53.410112 56.041177| | 18| 56.716362 58.115344| -1.112419 -1.133813| 0.854524 0.830581| 55.765772 57.173621| | 19| 56.716362 58.115344| -1.112419 -1.133813| 0.854524 0.830581| 55.765772 57.173621| | 20| 65.916565 66.745170| -0.856545 -0.849560| 0.901985 0.897062| 65.143974 65.983062| | 21| 65.916565 66.745170| -0.856545 -0.849560| 0.901985 0.897062| 65.143974 65.983062| | 22| 67.243691 68.438832| -0.886349 -0.850529| 0.804073 0.768488| 66.531001 67.785211| | 23| 67.243691 68.438832| -0.886349 -0.850529| 0.804073 0.768488| 66.531001 67.785211| | 24| 71.651105 73.063508| -0.230189 -1.366132| 0.199566 0.860098| 71.605167 71.888501| | 25| 72.142915 73.691926| -1.502852 -0.744844| 0.845942 0.282202| 70.871588 73.481729| | 26| 82.932913 85.406044| -1.803039 -1.085558| 0.117742 0.255122| 82.720621 85.129094| | 27| 94.235202 95.349484| -2.818962 -1.877334| 0.354550 0.301411| 93.235739 94.783636| | 28| 95.562170 96.554642| -1.382050 -1.378737| 0.463443 0.393873| 94.921668 96.011595| | 29| 95.562170 96.554642| -1.382050 -1.378737| 0.463443 0.393873| 94.921668 96.011595| | 30| 107.305560 109.073926| -1.211192 -1.268309| 0.831041 0.843954| 106.299010 108.003532| | 31| 107.305560 109.073926| -1.211192 -1.268309| 0.831041 0.843954| 106.299010 108.003532| | 32| 127.002601 128.680851| -1.582471 0.606254| 0.158522 0.195746| 126.751745 128.799523| | 33| 143.286701 144.341578| -1.646747 -1.317749| 0.491069 0.536594| 142.478034 143.634481| | 34| 143.286701 144.341578| -1.646747 -1.317749| 0.491069 0.536594| 142.478034 143.634481| | 35| 144.055202 145.220023| -1.662518 -1.776237| 0.385389 0.348120| 143.414487 144.601680| | 36| 149.054133 149.963427| -2.286061 -2.094936| 0.195771 0.245849| 148.606588 149.448389| | 37| 149.054133 149.963427| -2.286061 -2.094936| 0.195771 0.245849| 148.606588 149.448389| | 38| 176.317500 177.555045| -2.618580 -2.408858| 0.628086 0.700040| 174.672806 175.868749| | 39| 176.317500 177.555045| -2.618580 -2.408858| 0.628086 0.700040| 174.672806 175.868749| | 40| 185.316319 186.012494| -1.619325 -1.580283| 0.825174 0.831322| 183.980094 184.698769| | 41| 185.316319 186.012494| -1.619325 -1.580283| 0.825174 0.831322| 183.980094 184.698769| | 42| 186.238298 187.066436| -1.156052 -1.083391| 0.760235 0.713356| 185.359427 186.293593| | 43| 186.238298 187.066436| -1.156052 -1.083391| 0.760235 0.713356| 185.359427 186.293593| | 44| 187.459470 188.885893| 0.746677 2.307089| 0.477697 0.233189| 187.816156 189.423882| | 45| 192.502120 193.788052| -1.636913 -1.606256| 0.804196 0.812737| 191.185720 192.482588| | 46| 196.017272 196.830527| -1.755356 -1.675286| 0.823402 0.841253| 194.571909 195.421187| | 47| 196.017272 196.830527| -1.755356 -1.675286| 0.823402 0.841253| 194.571909 195.421187| | 48| 196.620870 197.668656| -2.703087 -2.443239| 0.457615 0.456393| 195.383896 196.553578| | 49| 196.620870 197.668656| -2.703087 -2.443239| 0.457615 0.456393| 195.383896 196.553578| | 50| 207.266193 208.502775| -3.364146 -3.146887| 0.381859 0.599092| 205.981562 206.617501| | 51| 207.266193 208.502775| -3.364146 -3.146887| 0.381859 0.599092| 205.981562 206.617501| | 52| 232.588266 234.486469| -1.377072 -1.672972| 0.631545 0.491807| 231.718583 233.663689| | 53| 237.133784 238.778451| -1.489512 -1.709349| 0.489243 0.525293| 236.405052 237.880542| | 54| 237.133784 238.778451| -1.489512 -1.709349| 0.489243 0.525293| 236.405052 237.880542| | 55| 245.149111 246.156548| -2.695947 -1.897264| 0.247679 0.528040| 244.481382 245.154716| | 56| 252.555764 253.856544| -5.220153 -4.566243| 0.208559 0.305992| 251.467056 252.459309| | 57| 266.208696 267.387513| -1.156140 -1.150842| 0.598445 0.564869| 265.516809 266.737439| | 58| 266.208696 267.387513| -1.156140 -1.150842| 0.598445 0.564869| 265.516809 266.737439| | 59| 273.125918 274.307777| -1.392836 -2.335282| 0.352034 0.093754| 272.635593 274.088835| | 60| 273.125918 274.307777| -1.392836 -2.335282| 0.352034 0.093754| 272.635593 274.088835| | 61| 286.141550 287.166336| -0.383196 -0.899402| 0.223616 0.486365| 286.055861 286.728898| | 62| 286.141550 287.166336| -0.383196 -0.899402| 0.223616 0.486365| 286.055861 286.728898| | 63| 292.394718 293.615226| -6.050235 -5.878645| 0.158265 0.173140| 291.437180 292.597397| | 64| 364.840373 366.128670| -1.280772 -1.327382| 0.766730 0.762799| 363.858367 365.116144| | 65| 365.376475 366.576267| -0.382422 0.523409| 0.255274 0.109639| 365.278852 366.633653| | 66| 393.104230 394.156191| -1.416363 -1.858682| 0.280911 0.500571| 392.706358 393.225788| | 67| 393.104230 394.156191| -1.416363 -1.858682| 0.280911 0.500571| 392.706358 393.225788| | 68| 484.862833 485.626759| -0.038197 -1.470964| 0.217242 0.329961| 484.854535 485.141398| | 69| 733.212233 734.048840| -2.356913 -2.361024| 0.879168 0.892790| 731.140110 731.940942| | 70| 887.340460 888.164374| -2.164212 -2.182355| 0.897182 0.896534| 885.398768 886.207818| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -8.144276 eV UG0W0 HOMO-LUMO gap : -8.144276 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.662736 au RPA@UG0W0 correlation energy: -0.029404 au GM@UG0W0 total energy : -0.689456 au GM@UG0W0 correlation energy: -0.056124 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.484042 | -13.171457 | | 2 | 0.034157 | 0.929449 | | 3 | 0.089415 | 2.433103 | | 4 | 0.112126 | 3.051095 | | 5 | 0.241587 | 6.573917 | | 6 | 0.241587 | 6.573917 | | 7 | 0.365483 | 9.945292 | | 8 | 0.571626 | 15.554738 | | 9 | 0.622179 | 16.930358 | | 10 | 0.622179 | 16.930358 | | 11 | 0.782785 | 21.300663 | | 12 | 0.896115 | 24.384536 | | 13 | 0.905591 | 24.642393 | | 14 | 0.933765 | 25.409036 | | 15 | 1.024570 | 27.879970 | | 16 | 1.024570 | 27.879970 | | 17 | 1.182236 | 32.170279 | | 18 | 1.216976 | 33.115602 | | 19 | 1.403853 | 38.200792 | | 20 | 1.403853 | 38.200792 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -13.171457 eV f = 0.0000 = 0.0352 ------------------------------------------------------------- 2A -> 1B = 0.997003 ------------------------------------------------------------- Excitation n. 2: 0.929449 eV f = 0.0000 = 1.7438 ------------------------------------------------------------- 1A -> 1B = -0.404839 2A -> 2B = -0.885016 2A -> 6B = 0.214368 ------------------------------------------------------------- Excitation n. 3: 2.433103 eV f = 0.0000 = 0.9775 ------------------------------------------------------------- 2A -> 3B = 0.994658 ------------------------------------------------------------- Excitation n. 4: 3.051095 eV f = 0.0000 = 0.3216 ------------------------------------------------------------- 1A -> 1B = 0.872624 1A -> 3B = -0.172850 2A -> 2B = -0.435436 ------------------------------------------------------------- Excitation n. 5: 6.573917 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = 0.791296 2A -> 5B = 0.610153 ------------------------------------------------------------- Excitation n. 6: 6.573917 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = 0.610153 2A -> 5B = -0.791296 ------------------------------------------------------------- Excitation n. 7: 9.945292 eV f = 0.0000 = 0.9402 ------------------------------------------------------------- 1A -> 1B = -0.161106 2A -> 2B = -0.161095 2A -> 6B = -0.971185 ------------------------------------------------------------- Excitation n. 8: 15.554738 eV f = 0.0000 = 0.9918 ------------------------------------------------------------- 2A -> 9B = -0.993337 ------------------------------------------------------------- Excitation n. 9: 16.930358 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 7B = 0.990817 2A -> 8B = -0.109778 ------------------------------------------------------------- Excitation n. 10: 16.930358 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 7B = 0.109778 2A -> 8B = 0.990817 ------------------------------------------------------------- Excitation n. 11: 21.300663 eV f = 0.0000 = 0.9888 ------------------------------------------------------------- 2A -> 10B = -0.996497 ------------------------------------------------------------- Excitation n. 12: 24.384536 eV f = 0.0000 = 0.9996 ------------------------------------------------------------- 1A -> 3B = -0.149888 2A -> 11B = -0.985306 ------------------------------------------------------------- Excitation n. 13: 24.642393 eV f = 0.0000 = 0.0126 ------------------------------------------------------------- 1A -> 2B = -0.917219 1A -> 6B = 0.375489 ------------------------------------------------------------- Excitation n. 14: 25.409036 eV f = 0.0000 = 1.0006 ------------------------------------------------------------- 1A -> 1B = -0.199706 1A -> 3B = -0.949718 1A -> 10B = 0.142833 2A -> 11B = 0.156620 ------------------------------------------------------------- Excitation n. 15: 27.879970 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.822582 1A -> 5B = -0.553021 1A -> 13B = -0.105788 ------------------------------------------------------------- Excitation n. 16: 27.879970 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.553021 1A -> 5B = -0.822582 1A -> 14B = 0.105788 ------------------------------------------------------------- Excitation n. 17: 32.170279 eV f = 0.0000 = 0.9972 ------------------------------------------------------------- 1A -> 2B = -0.388850 1A -> 6B = -0.905322 1A -> 12B = 0.148551 ------------------------------------------------------------- Excitation n. 18: 33.115602 eV f = 0.0000 = 0.9958 ------------------------------------------------------------- 2A -> 12B = -0.991797 ------------------------------------------------------------- Excitation n. 19: 38.200792 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 13B = -0.996690 ------------------------------------------------------------- Excitation n. 20: 38.200792 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 14B = -0.996690 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 Tr@BSE@UG0W0 correlation energy = 0.0000000000 Tr@BSE@UG0W0 total energy = -0.6333325477 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.541 seconds Total CPU time for QuAcK = 21.085 seconds